3-[1-(oxan-4-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 768333
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(c(n[nH]c1=O)C1CN(C2CCOCC2)CCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C18H24N4O2/c23-18-20-19-17(22(18)16-6-2-1-3-7-16)14-5-4-10-21(13-14)15-8-11-24-12-9-15/h1-3,6-7,14-15H,4-5,8-13H2,(H,20,23)
• InChIKey: ZQDNIXGCDSTEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(oxan-4-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(oxan-4-yl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 4-phenyl-5-[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.658347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81320333
• LogD (pH = 7.4): 0.9540228
• Log P: 1.754483
• Molar Refractivity: 91.8877 cm^3
• Polarizability: 35.518173 Å^3
• Polar Surface Area: 57.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -3.7
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 3